N-[(3-chloro-5-ethenyl-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxy]ethanamine

C15H21ClFNO — CID 163666252

IUPACN-[(3-chloro-5-ethenyl-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxy]ethanamine
SMILESC=Cc1cc(Cl)c(F)c(CNC(C)OC(C)(C)C)c1
InChIInChI=1S/C15H21ClFNO/c1-6-11-7-12(14(17)13(16)8-11)9-18-10(2)19-15(3,4)5/h6-8,10,18H,1,9H2,2-5H3
InChIKeyIYSKFPZDDHIPNX-UHFFFAOYSA-N
MW285.79 g/mol
LogP4.37
Rot. Bonds5

About N-[(3-chloro-5-ethenyl-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxy]ethanamine

N-[(3-chloro-5-ethenyl-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxy]ethanamine (PubChem CID 163666252) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is N-[(3-chloro-5-ethenyl-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxy]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-5-ethenyl-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxy]ethanamine
PubChem CID163666252
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC NameN-[(3-chloro-5-ethenyl-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxy]ethanamine
SMILESC=Cc1cc(Cl)c(F)c(CNC(C)OC(C)(C)C)c1
InChIInChI=1S/C15H21ClFNO/c1-6-11-7-12(14(17)13(16)8-11)9-18-10(2)19-15(3,4)5/h6-8,10,18H,1,9H2,2-5H3
InChIKeyIYSKFPZDDHIPNX-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(3-chloro-5-ethenyl-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxy]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-ethenyl-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxy]ethanamine?
The IUPAC name of N-[(3-chloro-5-ethenyl-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxy]ethanamine (CID 163666252) is N-[(3-chloro-5-ethenyl-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxy]ethanamine.
What is the SMILES notation for N-[(3-chloro-5-ethenyl-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxy]ethanamine?
The canonical SMILES for N-[(3-chloro-5-ethenyl-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxy]ethanamine is C=Cc1cc(Cl)c(F)c(CNC(C)OC(C)(C)C)c1.
What is the InChIKey of N-[(3-chloro-5-ethenyl-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxy]ethanamine?
The InChIKey is IYSKFPZDDHIPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-6-11-7-12(14(17)13(16)8-11)9-18-10(2)19-15(3,4)5/h6-8,10,18H,1,9H2,2-5H3.
What are the key properties of N-[(3-chloro-5-ethenyl-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxy]ethanamine?
N-[(3-chloro-5-ethenyl-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxy]ethanamine has a molecular weight of 285.79 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-ethenyl-2-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxy]ethanamine is sourced from PubChem (CID 163666252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).